(2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol

C205H265Cl8F9N39O21+ — CID 159694508

IUPAC(2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
SMILESCCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC(CCl)(CNCC(F)(F)F)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC4(CC(OCC(F)F)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC4(CN(CC(F)(F)F)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N(C)C)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N4CCC4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(N3C[C@]4(C)CN(CC(C)F)C[C@]4(C)C3)c(C)c(-[n+]3c(C)noc3C)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2Cc3cnc(OC)nc3C2)c1C
InChIInChI=1S/C31H43ClFN6O3.C30H38ClF2N5O3.C29H37Cl2F3N6O2.C29H36ClF3N6O2.C29H35ClN6O3.C29H38ClN5O4.C28H38ClN5O4/c1-8-9-23(40)14-41-24-10-11-26(32)25(12-24)27-34-28(20(3)29(35-27)39-21(4)36-42-22(39)5)38-17-30(6)15-37(13-19(2)33)16-31(30,7)18-38;1-6-7-20(39)13-40-21-8-9-24(31)23(10-21)28-34-26(27-17(2)19(4)36-37(27)5)18(3)29(35-28)38-15-30(16-38)11-22(12-30)41-14-25(32)33;1-6-7-20(41)11-42-21-8-9-23(31)22(10-21)26-36-24(25-17(2)19(4)38-39(25)5)18(3)27(37-26)40-15-28(12-30,16-40)13-35-14-29(32,33)34;1-6-7-20(40)11-41-21-8-9-23(30)22(10-21)26-34-24(25-17(2)19(4)36-37(25)5)18(3)27(35-26)39-14-28(15-39)12-38(13-28)16-29(31,32)33;1-7-8-20(37)15-39-21-9-10-23(30)22(11-21)27-34-26(25(16(2)3)18(5)31)17(4)28(35-27)36-13-19-12-32-29(38-6)33-24(19)14-36;1-6-8-20(37)14-39-21-9-10-23(30)22(13-21)26-32-25(24(18(3)31)19(4)36)17(2)27(33-26)35-15-29(5,16-35)28(38)34-11-7-12-34;1-8-9-19(36)13-38-20-10-11-22(29)21(12-20)25-31-24(23(17(3)30)18(4)35)16(2)26(32-25)34-14-28(5,15-34)27(37)33(6)7/h10-12,19,23,40H,8-9,13-18H2,1-7H3;8-10,20,22,25,39H,6-7,11-16H2,1-5H3;8-10,20,35,41H,6-7,11-16H2,1-5H3;8-10,20,40H,6-7,11-16H2,1-5H3;9-12,20,31,37H,7-8,13-15H2,1-6H3;9-10,13,20,37H,6-8,11-12,14-16,31H2,1-5H3;10-12,19,36H,8-9,13-15,30H2,1-7H3/q+1;;;;;;/b;;;;31-18+;;/t19?,23-,30-,31+;5*20-;19-/m1111111/s1
InChIKeyMCROEFDRNUXBLP-ILFWQXSFSA-N
MW4066.23 g/mol
LogP35.77
Rot. Bonds72

About (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 159694508) has the molecular formula C205H265Cl8F9N39O21+ and a molecular weight of 4066.23 g/mol. Its IUPAC name is (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
PubChem CID159694508
Molecular FormulaC205H265Cl8F9N39O21+
Molecular Weight4066.23 g/mol
Exact Mass4059.82
IUPAC Name(2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
SMILESCCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC(CCl)(CNCC(F)(F)F)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC4(CC(OCC(F)F)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC4(CN(CC(F)(F)F)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N(C)C)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N4CCC4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(N3C[C@]4(C)CN(CC(C)F)C[C@]4(C)C3)c(C)c(-[n+]3c(C)noc3C)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2Cc3cnc(OC)nc3C2)c1C
InChIInChI=1S/C31H43ClFN6O3.C30H38ClF2N5O3.C29H37Cl2F3N6O2.C29H36ClF3N6O2.C29H35ClN6O3.C29H38ClN5O4.C28H38ClN5O4/c1-8-9-23(40)14-41-24-10-11-26(32)25(12-24)27-34-28(20(3)29(35-27)39-21(4)36-42-22(39)5)38-17-30(6)15-37(13-19(2)33)16-31(30,7)18-38;1-6-7-20(39)13-40-21-8-9-24(31)23(10-21)28-34-26(27-17(2)19(4)36-37(27)5)18(3)29(35-28)38-15-30(16-38)11-22(12-30)41-14-25(32)33;1-6-7-20(41)11-42-21-8-9-23(31)22(10-21)26-36-24(25-17(2)19(4)38-39(25)5)18(3)27(37-26)40-15-28(12-30,16-40)13-35-14-29(32,33)34;1-6-7-20(40)11-41-21-8-9-23(30)22(10-21)26-34-24(25-17(2)19(4)36-37(25)5)18(3)27(35-26)39-14-28(15-39)12-38(13-28)16-29(31,32)33;1-7-8-20(37)15-39-21-9-10-23(30)22(11-21)27-34-26(25(16(2)3)18(5)31)17(4)28(35-27)36-13-19-12-32-29(38-6)33-24(19)14-36;1-6-8-20(37)14-39-21-9-10-23(30)22(13-21)26-32-25(24(18(3)31)19(4)36)17(2)27(33-26)35-15-29(5,16-35)28(38)34-11-7-12-34;1-8-9-19(36)13-38-20-10-11-22(29)21(12-20)25-31-24(23(17(3)30)18(4)35)16(2)26(32-25)34-14-28(5,15-34)27(37)33(6)7/h10-12,19,23,40H,8-9,13-18H2,1-7H3;8-10,20,22,25,39H,6-7,11-16H2,1-5H3;8-10,20,35,41H,6-7,11-16H2,1-5H3;8-10,20,40H,6-7,11-16H2,1-5H3;9-12,20,31,37H,7-8,13-15H2,1-6H3;9-10,13,20,37H,6-8,11-12,14-16,31H2,1-5H3;10-12,19,36H,8-9,13-15,30H2,1-7H3/q+1;;;;;;/b;;;;31-18+;;/t19?,23-,30-,31+;5*20-;19-/m1111111/s1
InChIKeyMCROEFDRNUXBLP-ILFWQXSFSA-N
XLogP35.77
TPSA706.13 Ų
H-Bond Donors11
H-Bond Acceptors57
Rotatable Bonds72
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004066.23
LogP ≤ 535.77
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1057

Analyze (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol with MolForge

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What is the IUPAC name of (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?
The IUPAC name of (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (CID 159694508) is (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC(CCl)(CNCC(F)(F)F)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC4(CC(OCC(F)F)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)c(C)nn3C)c(C)c(N3CC4(CN(CC(F)(F)F)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N(C)C)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC(C)(C(=O)N4CCC4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(N3C[C@]4(C)CN(CC(C)F)C[C@]4(C)C3)c(C)c(-[n+]3c(C)noc3C)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2Cc3cnc(OC)nc3C2)c1C.
What is the InChIKey of (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?
The InChIKey is MCROEFDRNUXBLP-ILFWQXSFSA-N. The full InChI is InChI=1S/C31H43ClFN6O3.C30H38ClF2N5O3.C29H37Cl2F3N6O2.C29H36ClF3N6O2.C29H35ClN6O3.C29H38ClN5O4.C28H38ClN5O4/c1-8-9-23(40)14-41-24-10-11-26(32)25(12-24)27-34-28(20(3)29(35-27)39-21(4)36-42-22(39)5)38-17-30(6)15-37(13-19(2)33)16-31(30,7)18-38;1-6-7-20(39)13-40-21-8-9-24(31)23(10-21)28-34-26(27-17(2)19(4)36-37(27)5)18(3)29(35-28)38-15-30(16-38)11-22(12-30)41-14-25(32)33;1-6-7-20(41)11-42-21-8-9-23(31)22(10-21)26-36-24(25-17(2)19(4)38-39(25)5)18(3)27(37-26)40-15-28(12-30,16-40)13-35-14-29(32,33)34;1-6-7-20(40)11-41-21-8-9-23(30)22(10-21)26-34-24(25-17(2)19(4)36-37(25)5)18(3)27(35-26)39-14-28(15-39)12-38(13-28)16-29(31,32)33;1-7-8-20(37)15-39-21-9-10-23(30)22(11-21)27-34-26(25(16(2)3)18(5)31)17(4)28(35-27)36-13-19-12-32-29(38-6)33-24(19)14-36;1-6-8-20(37)14-39-21-9-10-23(30)22(13-21)26-32-25(24(18(3)31)19(4)36)17(2)27(33-26)35-15-29(5,16-35)28(38)34-11-7-12-34;1-8-9-19(36)13-38-20-10-11-22(29)21(12-20)25-31-24(23(17(3)30)18(4)35)16(2)26(32-25)34-14-28(5,15-34)27(37)33(6)7/h10-12,19,23,40H,8-9,13-18H2,1-7H3;8-10,20,22,25,39H,6-7,11-16H2,1-5H3;8-10,20,35,41H,6-7,11-16H2,1-5H3;8-10,20,40H,6-7,11-16H2,1-5H3;9-12,20,31,37H,7-8,13-15H2,1-6H3;9-10,13,20,37H,6-8,11-12,14-16,31H2,1-5H3;10-12,19,36H,8-9,13-15,30H2,1-7H3/q+1;;;;;;/b;;;;31-18+;;/t19?,23-,30-,31+;5*20-;19-/m1111111/s1.
What are the key properties of (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?
(2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 4066.23 g/mol, XLogP of 35.77, 72 rotatable bonds, 11 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-[(3aR,6aS)-2-(2-fluoropropyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2,4-oxadiazol-4-ium-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one;1-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N,3-trimethylazetidine-3-carboxamide;(2R)-1-[4-chloro-3-[4-[3-(chloromethyl)-3-[(2,2,2-trifluoroethylamino)methyl]azetidin-1-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]-5-methyl-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[5-methyl-4-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-6-(2,4,5-trimethylpyrazol-3-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 159694508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).